2-chloro-4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase编号: 403288
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c12c([nH]c(n2)c2cc(c(cc2)O)Cl)c(nn1C(C1CC1)C)C
• Canonical SMILES: Oc1ccc(cc1Cl)c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C16H17ClN4O/c1-8-14-16(21(20-8)9(2)10-3-4-10)19-15(18-14)11-5-6-13(22)12(17)7-11/h5-7,9-10,22H,3-4H2,1-2H3,(H,18,19)
• InChIKey: ATMIHQVLOYRGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[1-(1-cyclopropylethyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• IUPAC传统名: 2-chloro-4-[1-(1-cyclopropylethyl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• 别名: 2-chloro-4-[1-(1-cyclopropylethyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.5949097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.315245
• LogD (pH = 7.4): 3.137328
• Log P: 3.352149
• 摩尔折射率: 106.9136 cm^3
• 极化性: 33.699966 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.47
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3